Formation of enormously strongly bound anionic clusters predicted in binary superacids

Marcin Czapla , Olimpia Ciepła , Jakub Brzeski , Piotr Skurski

Abstract

The possible formation of the (AlF4(HF)n)− (n = 1−8 and 12), (AsF6(HF)n)−, and (SbF6(HF)n)− (n = 1−6 and 12) anionic clusters of a superhalogen nature is predicted in the solutions of binary HF/AlF3, HF/AsF5, and HF/SbF5 Lewis−Brønsted superacids on the basis of ab initio calculations. Our results show that all systems investigated represent extremely strongly bound anions characterized by vertical electron detachment energies (VDEs) that significantly exceed 10 eV. The VDE values estimated for the (AlF4(HF)12)−, (AsF6(HF)12)−, and (SbF6(HF)12)− systems are predicted to be 13.96, 14.03, and 14.03 eV, respectively, and are the largest vertical electron detachment energies reported in the literature thus far.
Author Marcin Czapla (FCh / DTCh / LQCh)
Marcin Czapla,,
- Laboratory of Quantum Chemistry
, Olimpia Ciepła (FCh / DTCh / LQCh)
Olimpia Ciepła,,
- Laboratory of Quantum Chemistry
, Jakub Brzeski (FCh / DTCh / LQCh)
Jakub Brzeski,,
- Laboratory of Quantum Chemistry
, Piotr Skurski (FCh / DTCh / LQCh)
Piotr Skurski,,
- Laboratory of Quantum Chemistry
Journal seriesJournal of Physical Chemistry A, ISSN 1089-5639, (A 30 pkt)
Issue year2018
Vol122
No43
Pages8539-8548
Publication size in sheets0.5
Keywords in Englishanions, clusters, superacids, VDE
DOIDOI:10.1021/acs.jpca.8b07514
URL https://pubs.acs.org/doi/10.1021/acs.jpca.8b07514
Languageen angielski
Score (nominal)30
ScoreMinisterial score = 30.0, 08-11-2018, ArticleFromJournal
Ministerial score (2013-2016) = 30.0, 08-11-2018, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.847 (2) - 2016=2.663 (5)
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